Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:28:35 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 66 28 8 3548 1003 156 Max 67 29 9 3555 1021 163 Sum 2407 1039 301 127885 36407 5729 bravais-lattice index = 14 lattice parameter (alat) = 7.9935 a.u. unit-cell volume = 595.0043 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.993541 celldm(2)= 1.000000 celldm(3)= 1.345154 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.345154 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.743409 ) PseudoPot. # 1 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Bi 15.00 208.98040 Bi( 1.00) Pd 18.00 106.42000 Pd( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6725768 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6725768 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6725768 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6725768 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6725768 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6725768 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6725768 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6725768 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6725768 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6725768 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6725768 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6725768 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1858524), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3717047), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.1858524), wk = 0.0833333 k( 6) = ( 0.0000000 0.1924501 -0.3717047), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.1858524), wk = 0.0833333 k( 9) = ( 0.0000000 0.3849002 -0.3717047), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.1858524), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.3717047), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.1858524), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.3717047), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.1858524), wk = 0.1666667 k( 18) = ( 0.1666667 0.4811252 -0.3717047), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.1858524), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.3717047), wk = 0.0138889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0833333 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0833333 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1666667 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 Dense grid: 127885 G-vectors FFT dimensions: ( 60, 60, 80) Smooth grid: 36407 G-vectors FFT dimensions: ( 40, 40, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 258, 80) NL pseudopotentials 0.27 Mb ( 129, 136) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3555) G-vector shells 0.01 Mb ( 1650) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.26 Mb ( 258, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.33 Mb ( 136, 2, 80) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 65.99752, renormalised to 66.00000 Starting wfc are 76 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 3.9 secs per-process dynamical memory: 34.7 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 7.8 secs total energy = -827.99039648 Ry Harris-Foulkes estimate = -828.89387593 Ry estimated scf accuracy < 1.06959194 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-03, avg # of iterations = 2.9 total cpu time spent up to now is 12.0 secs total energy = -827.59495778 Ry Harris-Foulkes estimate = -829.66504190 Ry estimated scf accuracy < 5.99016828 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-03, avg # of iterations = 2.1 total cpu time spent up to now is 15.8 secs total energy = -828.61413684 Ry Harris-Foulkes estimate = -828.63137435 Ry estimated scf accuracy < 0.04582471 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-05, avg # of iterations = 2.1 total cpu time spent up to now is 19.2 secs total energy = -828.62274542 Ry Harris-Foulkes estimate = -828.62281582 Ry estimated scf accuracy < 0.00024984 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-07, avg # of iterations = 4.1 total cpu time spent up to now is 24.2 secs total energy = -828.62284213 Ry Harris-Foulkes estimate = -828.62288419 Ry estimated scf accuracy < 0.00009911 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 2.0 total cpu time spent up to now is 27.5 secs total energy = -828.62285876 Ry Harris-Foulkes estimate = -828.62286036 Ry estimated scf accuracy < 0.00000347 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-09, avg # of iterations = 3.0 total cpu time spent up to now is 31.3 secs total energy = -828.62285973 Ry Harris-Foulkes estimate = -828.62286003 Ry estimated scf accuracy < 0.00000071 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 2.0 total cpu time spent up to now is 34.6 secs total energy = -828.62285987 Ry Harris-Foulkes estimate = -828.62285988 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-11, avg # of iterations = 2.1 total cpu time spent up to now is 38.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4551 PWs) bands (ev): -69.3793 -69.3793 -69.3675 -69.3675 -38.2330 -38.2330 -38.1992 -38.1992 -33.8062 -33.8062 -33.7695 -33.7695 -33.7528 -33.7528 -33.6966 -33.6966 -9.1428 -9.1428 -9.1338 -9.1338 -9.1137 -9.1137 -9.1065 -9.1065 -6.1965 -6.1965 -6.1633 -6.1633 -6.1601 -6.1601 -6.1497 -6.1497 -6.1362 -6.1362 -6.1145 -6.1145 2.4648 2.4648 5.1594 5.1594 9.3468 9.3468 10.3620 10.3620 10.5723 10.5723 10.8396 10.8396 11.6526 11.6526 11.7310 11.7310 12.1299 12.1299 12.4126 12.4126 12.9988 12.9988 13.1847 13.1847 14.6570 14.6570 15.1481 15.1481 16.8387 16.8387 17.7586 17.7586 18.2156 18.2156 18.6035 18.6035 18.8381 18.8381 18.9743 18.9743 21.4565 21.4565 21.7334 21.7334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0435 0.0435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1859 ( 4586 PWs) bands (ev): -69.3776 -69.3776 -69.3693 -69.3693 -38.2279 -38.2279 -38.2040 -38.2040 -33.7904 -33.7904 -33.7671 -33.7671 -33.7552 -33.7552 -33.7130 -33.7130 -9.1377 -9.1377 -9.1310 -9.1310 -9.1168 -9.1168 -9.1122 -9.1122 -6.1848 -6.1848 -6.1673 -6.1673 -6.1641 -6.1641 -6.1434 -6.1434 -6.1349 -6.1349 -6.1269 -6.1269 2.7262 2.7262 4.5144 4.5144 10.0680 10.0680 10.7305 10.7305 10.7672 10.7672 11.1085 11.1085 11.7113 11.7113 11.8794 11.8794 11.9066 11.9066 11.9856 11.9856 12.6961 12.6961 12.8337 12.8337 14.5430 14.5430 15.0246 15.0246 16.8984 16.8984 17.3576 17.3576 17.5362 17.5362 18.7251 18.7251 18.9793 18.9793 20.4725 20.4725 21.5029 21.5029 21.6771 21.6771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3717 ( 4514 PWs) bands (ev): -69.3734 -69.3734 -69.3734 -69.3734 -38.2158 -38.2158 -38.2158 -38.2158 -33.7611 -33.7611 -33.7611 -33.7611 -33.7520 -33.7520 -33.7520 -33.7520 -9.1242 -9.1242 -9.1242 -9.1242 -9.1236 -9.1236 -9.1236 -9.1236 -6.1681 -6.1681 -6.1681 -6.1681 -6.1555 -6.1555 -6.1554 -6.1554 -6.1356 -6.1356 -6.1356 -6.1356 3.4709 3.4709 3.4709 3.4709 10.9784 10.9784 10.9784 10.9784 11.2716 11.2716 11.2716 11.2716 11.4674 11.4674 11.4674 11.4674 12.2693 12.2693 12.2693 12.2693 12.2752 12.2752 12.2752 12.2752 14.2541 14.2541 14.2541 14.2541 16.9513 16.9513 16.9513 16.9513 18.2374 18.2374 18.2374 18.2374 20.5023 20.5023 20.5023 20.5023 21.8090 21.8090 21.8090 21.8090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 4559 PWs) bands (ev): -69.3793 -69.3793 -69.3675 -69.3675 -38.2331 -38.2331 -38.1993 -38.1993 -33.8062 -33.8062 -33.7698 -33.7698 -33.7531 -33.7531 -33.6968 -33.6968 -9.1393 -9.1393 -9.1294 -9.1294 -9.1148 -9.1148 -9.1092 -9.1092 -6.1905 -6.1905 -6.1633 -6.1633 -6.1564 -6.1564 -6.1457 -6.1457 -6.1338 -6.1338 -6.1201 -6.1201 2.7296 2.7296 5.0420 5.0420 9.6758 9.6758 10.5332 10.5332 10.7738 10.7738 10.8052 10.8052 11.4439 11.4439 11.6533 11.6533 11.9363 11.9363 12.3813 12.3813 12.9763 12.9763 13.1585 13.1585 13.9041 13.9041 14.8918 14.8918 15.3290 15.3290 16.6439 16.6439 17.8021 17.8021 18.9500 18.9500 19.6481 19.6481 20.9648 20.9648 21.8041 21.8041 22.0024 22.0024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1859 ( 4545 PWs) bands (ev): -69.3776 -69.3776 -69.3692 -69.3692 -38.2280 -38.2280 -38.2041 -38.2041 -33.7904 -33.7904 -33.7674 -33.7674 -33.7555 -33.7555 -33.7131 -33.7131 -9.1362 -9.1362 -9.1256 -9.1256 -9.1192 -9.1192 -9.1112 -9.1112 -6.1828 -6.1828 -6.1643 -6.1643 -6.1601 -6.1601 -6.1410 -6.1410 -6.1354 -6.1354 -6.1255 -6.1255 2.9741 2.9741 4.5492 4.5492 9.9216 9.9216 10.7129 10.7129 11.0603 11.0603 11.2682 11.2682 11.3643 11.3643 11.6611 11.6611 11.8640 11.8640 12.1527 12.1527 12.6713 12.6713 12.7947 12.7947 14.3133 14.3133 14.6884 14.6884 15.6393 15.6393 16.3633 16.3633 17.4136 17.4136 18.3909 18.3909 20.0518 20.0518 20.5069 20.5069 21.4604 21.4604 22.4387 22.4387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.3717 ( 4546 PWs) bands (ev): -69.3734 -69.3734 -69.3734 -69.3734 -38.2159 -38.2159 -38.2159 -38.2159 -33.7614 -33.7614 -33.7614 -33.7614 -33.7520 -33.7520 -33.7520 -33.7520 -9.1284 -9.1284 -9.1284 -9.1284 -9.1177 -9.1177 -9.1177 -9.1177 -6.1698 -6.1698 -6.1698 -6.1698 -6.1536 -6.1536 -6.1536 -6.1536 -6.1312 -6.1312 -6.1312 -6.1312 3.6547 3.6547 3.6547 3.6547 10.5417 10.5417 10.5417 10.5417 11.2024 11.2024 11.2024 11.2024 11.6572 11.6572 11.6572 11.6572 12.2103 12.2103 12.2103 12.2103 12.3281 12.3281 12.3281 12.3281 14.4386 14.4386 14.4386 14.4386 16.1301 16.1301 16.1301 16.1301 17.3519 17.3519 17.3519 17.3519 20.3398 20.3398 20.3398 20.3398 22.0089 22.0089 22.0089 22.0089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 4543 PWs) bands (ev): -69.3793 -69.3793 -69.3674 -69.3674 -38.2332 -38.2332 -38.1995 -38.1995 -33.8062 -33.8062 -33.7705 -33.7705 -33.7535 -33.7535 -33.6970 -33.6970 -9.1319 -9.1319 -9.1214 -9.1214 -9.1156 -9.1156 -9.1147 -9.1147 -6.1790 -6.1790 -6.1645 -6.1645 -6.1508 -6.1508 -6.1451 -6.1451 -6.1294 -6.1294 -6.1184 -6.1184 3.4287 3.4287 4.7485 4.7485 9.9243 9.9243 10.4818 10.4818 10.7875 10.7875 11.0473 11.0473 11.4168 11.4168 11.7590 11.7590 11.8696 11.8696 12.4692 12.4692 12.7853 12.7853 13.0374 13.0374 13.1593 13.1593 13.8220 13.8220 14.5347 14.5347 14.9956 14.9956 17.1946 17.1946 18.9735 18.9735 19.5731 19.5731 20.6636 20.6636 21.3550 21.3550 21.7429 21.7429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1859 ( 4563 PWs) bands (ev): -69.3776 -69.3776 -69.3692 -69.3692 -38.2281 -38.2281 -38.2043 -38.2043 -33.7905 -33.7905 -33.7680 -33.7680 -33.7560 -33.7560 -33.7133 -33.7133 -9.1318 -9.1318 -9.1226 -9.1226 -9.1180 -9.1180 -9.1118 -9.1118 -6.1791 -6.1791 -6.1628 -6.1628 -6.1495 -6.1495 -6.1453 -6.1453 -6.1343 -6.1343 -6.1172 -6.1172 3.6095 3.6095 4.5491 4.5491 9.8640 9.8640 10.2739 10.2739 10.7871 10.7871 11.1474 11.1474 11.5587 11.5587 11.8259 11.8259 12.1771 12.1771 12.3135 12.3135 12.5966 12.5966 12.7022 12.7022 13.2733 13.2733 14.0476 14.0476 14.7336 14.7336 15.0912 15.0912 17.2683 17.2683 18.3427 18.3427 19.0737 19.0737 20.1058 20.1058 22.7862 22.7862 23.3157 23.3157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7479 0.7479 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3717 ( 4566 PWs) bands (ev): -69.3734 -69.3734 -69.3734 -69.3734 -38.2161 -38.2161 -38.2161 -38.2161 -33.7620 -33.7620 -33.7620 -33.7620 -33.7522 -33.7522 -33.7522 -33.7522 -9.1290 -9.1290 -9.1290 -9.1290 -9.1131 -9.1131 -9.1131 -9.1131 -6.1716 -6.1716 -6.1716 -6.1716 -6.1481 -6.1481 -6.1481 -6.1481 -6.1245 -6.1245 -6.1245 -6.1245 4.0678 4.0678 4.0678 4.0678 9.9314 9.9314 9.9314 9.9314 11.2031 11.2031 11.2031 11.2031 11.7287 11.7287 11.7287 11.7287 12.1907 12.1907 12.1907 12.1907 12.4089 12.4089 12.4089 12.4089 13.5485 13.5485 13.5485 13.5485 15.8232 15.8232 15.8232 15.8232 16.7554 16.7554 16.7554 16.7554 19.8835 19.8835 19.8835 19.8835 23.3707 23.3707 23.3707 23.3707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4558 PWs) bands (ev): -69.3793 -69.3793 -69.3675 -69.3675 -38.2332 -38.2332 -38.1997 -38.1997 -33.8062 -33.8062 -33.7708 -33.7708 -33.7538 -33.7538 -33.6971 -33.6971 -9.1262 -9.1262 -9.1214 -9.1214 -9.1194 -9.1194 -9.1130 -9.1130 -6.1706 -6.1706 -6.1671 -6.1671 -6.1595 -6.1595 -6.1403 -6.1403 -6.1244 -6.1244 -6.1148 -6.1148 4.1238 4.1238 4.3385 4.3385 9.2518 9.2518 10.5528 10.5528 10.9542 10.9542 11.0797 11.0797 11.6867 11.6867 12.1189 12.1189 12.4543 12.4543 12.5009 12.5009 12.9804 12.9804 13.0286 13.0286 13.1184 13.1184 13.1747 13.1747 13.5390 13.5390 13.9271 13.9271 16.7712 16.7712 19.0494 19.0494 19.7524 19.7524 19.9466 19.9466 21.3398 21.3398 21.4120 21.4120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1859 ( 4560 PWs) bands (ev): -69.3776 -69.3776 -69.3692 -69.3692 -38.2282 -38.2282 -38.2045 -38.2045 -33.7905 -33.7905 -33.7683 -33.7683 -33.7563 -33.7563 -33.7134 -33.7134 -9.1287 -9.1287 -9.1240 -9.1240 -9.1161 -9.1161 -9.1111 -9.1111 -6.1780 -6.1780 -6.1611 -6.1611 -6.1506 -6.1506 -6.1392 -6.1392 -6.1365 -6.1365 -6.1115 -6.1115 4.1880 4.1880 4.3471 4.3471 9.3360 9.3360 10.4213 10.4213 10.7705 10.7705 11.1471 11.1471 11.6305 11.6305 12.1053 12.1053 12.2722 12.2722 12.4783 12.4783 12.5760 12.5760 12.6097 12.6097 12.9810 12.9810 13.0326 13.0326 14.3011 14.3011 15.1244 15.1244 17.1659 17.1659 18.1405 18.1405 18.6504 18.6504 19.9836 19.9836 22.7985 22.7985 23.5607 23.5607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2058 0.2058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3717 ( 4556 PWs) bands (ev): -69.3734 -69.3734 -69.3734 -69.3734 -38.2162 -38.2162 -38.2162 -38.2162 -33.7623 -33.7623 -33.7623 -33.7623 -33.7522 -33.7522 -33.7522 -33.7522 -9.1283 -9.1283 -9.1283 -9.1283 -9.1115 -9.1115 -9.1115 -9.1115 -6.1713 -6.1713 -6.1713 -6.1713 -6.1458 -6.1458 -6.1458 -6.1458 -6.1214 -6.1214 -6.1214 -6.1214 4.3046 4.3046 4.3046 4.3046 9.6845 9.6845 9.6845 9.6845 11.2005 11.2005 11.2005 11.2005 11.6904 11.6904 11.6904 11.6904 12.2581 12.2581 12.2581 12.2581 12.5024 12.5024 12.5024 12.5024 12.8259 12.8259 12.8259 12.8259 15.6775 15.6775 15.6775 15.6775 16.8603 16.8603 16.8603 16.8603 19.9463 19.9463 19.9463 19.9463 22.7180 22.7180 22.7180 22.7180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 4546 PWs) bands (ev): -69.3793 -69.3793 -69.3674 -69.3674 -38.2331 -38.2331 -38.1995 -38.1995 -33.8062 -33.8062 -33.7703 -33.7703 -33.7534 -33.7534 -33.6969 -33.6969 -9.1340 -9.1340 -9.1227 -9.1227 -9.1162 -9.1162 -9.1130 -9.1130 -6.1828 -6.1828 -6.1608 -6.1608 -6.1533 -6.1533 -6.1458 -6.1458 -6.1284 -6.1284 -6.1217 -6.1217 3.2133 3.2133 4.8515 4.8515 10.1741 10.1741 10.4009 10.4009 10.7380 10.7380 11.0497 11.0497 11.4089 11.4089 11.5931 11.5931 11.6672 11.6672 12.4854 12.4854 12.7929 12.7929 13.0478 13.0478 13.1583 13.1583 13.9997 13.9997 14.7799 14.7799 16.4575 16.4575 16.9601 16.9601 17.8802 17.8802 20.2499 20.2499 20.9184 20.9184 21.3468 21.3468 22.3031 22.3031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1859 ( 4559 PWs) bands (ev): -69.3776 -69.3776 -69.3692 -69.3692 -38.2281 -38.2281 -38.2043 -38.2043 -33.7905 -33.7905 -33.7678 -33.7678 -33.7559 -33.7559 -33.7132 -33.7132 -9.1332 -9.1332 -9.1217 -9.1217 -9.1196 -9.1196 -9.1117 -9.1117 -6.1796 -6.1796 -6.1630 -6.1630 -6.1541 -6.1541 -6.1432 -6.1432 -6.1312 -6.1312 -6.1224 -6.1224 3.4175 3.4175 4.5706 4.5706 9.9968 9.9968 10.4197 10.4197 10.8650 10.8650 11.1905 11.1905 11.2463 11.2463 11.8346 11.8346 12.0724 12.0724 12.3036 12.3036 12.6213 12.6213 12.7279 12.7279 13.5152 13.5152 14.0809 14.0809 15.1152 15.1152 15.6405 15.6405 16.3157 16.3157 18.6671 18.6671 20.5601 20.5601 20.9131 20.9131 21.5628 21.5628 21.7778 21.7778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3373 0.3373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.3717 ( 4566 PWs) bands (ev): -69.3734 -69.3734 -69.3734 -69.3734 -38.2161 -38.2161 -38.2160 -38.2160 -33.7619 -33.7619 -33.7618 -33.7618 -33.7522 -33.7522 -33.7521 -33.7521 -9.1295 -9.1295 -9.1284 -9.1284 -9.1150 -9.1150 -9.1135 -9.1135 -6.1736 -6.1736 -6.1686 -6.1686 -6.1496 -6.1496 -6.1477 -6.1477 -6.1302 -6.1302 -6.1241 -6.1241 3.9532 3.9532 3.9575 3.9575 10.1033 10.1033 10.1385 10.1385 11.1405 11.1405 11.1417 11.1417 11.7338 11.7338 11.7491 11.7491 12.1827 12.1827 12.1886 12.1886 12.3932 12.3932 12.4036 12.4036 14.1322 14.1322 14.1812 14.1812 14.8091 14.8091 15.0645 15.0645 17.1152 17.1152 17.6786 17.6786 20.6677 20.6677 20.9686 20.9686 21.9645 21.9645 21.9955 21.9955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9547 0.9547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 4553 PWs) bands (ev): -69.3793 -69.3793 -69.3675 -69.3675 -38.2332 -38.2332 -38.1997 -38.1997 -33.8062 -33.8062 -33.7708 -33.7708 -33.7538 -33.7538 -33.6971 -33.6971 -9.1284 -9.1284 -9.1203 -9.1203 -9.1172 -9.1172 -9.1140 -9.1140 -6.1773 -6.1773 -6.1615 -6.1615 -6.1569 -6.1569 -6.1403 -6.1403 -6.1238 -6.1238 -6.1166 -6.1166 3.9459 3.9459 4.5466 4.5466 9.5283 9.5283 10.3581 10.3581 10.7605 10.7605 11.1507 11.1507 11.4072 11.4072 11.9057 11.9057 12.1743 12.1743 12.5311 12.5311 12.8556 12.8556 12.9899 12.9899 13.1255 13.1255 13.2684 13.2684 14.1089 14.1089 15.1380 15.1380 16.3951 16.3951 17.1858 17.1858 19.4320 19.4320 20.7092 20.7092 22.3298 22.3298 23.5504 23.5504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0873 0.0873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1859 ( 4560 PWs) bands (ev): -69.3776 -69.3776 -69.3692 -69.3692 -38.2282 -38.2282 -38.2045 -38.2045 -33.7905 -33.7905 -33.7683 -33.7683 -33.7563 -33.7563 -33.7134 -33.7134 -9.1291 -9.1291 -9.1230 -9.1230 -9.1162 -9.1162 -9.1115 -9.1115 -6.1778 -6.1778 -6.1615 -6.1615 -6.1502 -6.1502 -6.1407 -6.1407 -6.1309 -6.1309 -6.1159 -6.1159 4.0529 4.0529 4.4849 4.4849 9.6407 9.6407 10.2508 10.2508 10.8212 10.8212 11.0696 11.0696 11.3745 11.3745 11.9607 11.9607 12.2713 12.2713 12.3984 12.3984 12.6012 12.6012 12.7796 12.7796 13.0248 13.0248 13.4509 13.4509 13.7893 13.7893 15.4169 15.4169 16.2092 16.2092 18.0716 18.0716 20.4504 20.4504 21.0166 21.0166 21.6189 21.6189 23.5124 23.5124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.3717 ( 4558 PWs) bands (ev): -69.3734 -69.3734 -69.3734 -69.3734 -38.2163 -38.2163 -38.2161 -38.2161 -33.7624 -33.7624 -33.7622 -33.7622 -33.7523 -33.7523 -33.7522 -33.7522 -9.1291 -9.1291 -9.1258 -9.1258 -9.1142 -9.1142 -9.1104 -9.1104 -6.1753 -6.1753 -6.1640 -6.1640 -6.1450 -6.1450 -6.1434 -6.1434 -6.1288 -6.1288 -6.1207 -6.1207 4.2862 4.2862 4.2966 4.2966 9.8301 9.8301 9.9294 9.9294 11.0441 11.0441 11.1522 11.1522 11.6841 11.6841 11.6844 11.6844 12.1879 12.1879 12.2046 12.2046 12.4565 12.4565 12.5652 12.5652 13.0675 13.0675 13.0958 13.0958 14.3744 14.3744 14.3779 14.3779 17.9349 17.9349 18.3753 18.3753 20.4908 20.4908 20.7084 20.7084 22.8790 22.8790 22.8971 22.8971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 4542 PWs) bands (ev): -69.3792 -69.3792 -69.3675 -69.3675 -38.2333 -38.2333 -38.1997 -38.1997 -33.8062 -33.8062 -33.7709 -33.7709 -33.7539 -33.7539 -33.6971 -33.6971 -9.1274 -9.1274 -9.1214 -9.1214 -9.1154 -9.1154 -9.1131 -9.1131 -6.1792 -6.1792 -6.1594 -6.1594 -6.1587 -6.1587 -6.1346 -6.1346 -6.1206 -6.1206 -6.1177 -6.1177 4.3487 4.3487 4.3652 4.3652 9.4352 9.4352 10.0643 10.0643 10.4622 10.4622 11.2939 11.2939 11.3494 11.3494 11.7549 11.7549 12.2085 12.2085 12.6154 12.6154 12.9892 12.9892 13.1538 13.1538 13.1933 13.1933 13.6827 13.6827 14.6912 14.6912 15.0607 15.0607 15.5156 15.5156 15.6636 15.6636 18.8360 18.8360 22.4838 22.4838 23.4411 23.4411 23.7325 23.7325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9654 0.9654 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1859 ( 4539 PWs) bands (ev): -69.3775 -69.3775 -69.3692 -69.3692 -38.2282 -38.2282 -38.2045 -38.2045 -33.7905 -33.7905 -33.7685 -33.7685 -33.7564 -33.7564 -33.7134 -33.7134 -9.1280 -9.1280 -9.1215 -9.1215 -9.1168 -9.1168 -9.1107 -9.1107 -6.1778 -6.1778 -6.1576 -6.1576 -6.1536 -6.1536 -6.1358 -6.1358 -6.1261 -6.1261 -6.1197 -6.1197 4.3701 4.3701 4.3866 4.3866 9.8038 9.8038 10.0135 10.0135 10.4654 10.4654 11.3359 11.3359 11.3642 11.3642 11.8236 11.8236 12.2061 12.2061 12.5085 12.5085 12.7228 12.7228 12.9354 12.9354 13.0350 13.0350 13.0902 13.0902 13.8662 13.8662 14.1029 14.1029 17.1177 17.1177 17.4100 17.4100 20.1833 20.1833 22.5357 22.5357 23.2188 23.2188 23.8219 23.8219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.3717 ( 4554 PWs) bands (ev): -69.3734 -69.3734 -69.3734 -69.3734 -38.2164 -38.2164 -38.2162 -38.2162 -33.7626 -33.7626 -33.7622 -33.7622 -33.7523 -33.7523 -33.7522 -33.7522 -9.1289 -9.1289 -9.1218 -9.1218 -9.1173 -9.1173 -9.1092 -9.1092 -6.1760 -6.1760 -6.1577 -6.1577 -6.1401 -6.1401 -6.1393 -6.1393 -6.1368 -6.1368 -6.1218 -6.1218 4.3919 4.3919 4.4085 4.4085 9.9526 9.9526 10.2755 10.2755 10.7541 10.7541 11.3453 11.3453 11.3627 11.3627 11.5439 11.5439 12.1717 12.1717 12.1918 12.1918 12.3092 12.3092 12.4836 12.4836 13.0613 13.0613 13.1235 13.1235 13.5029 13.5029 13.7153 13.7153 18.7816 18.7816 19.2679 19.2679 21.4437 21.4437 21.5492 21.5492 22.0784 22.0784 22.8598 22.8598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.1060 ev ! total energy = -828.62285988 Ry Harris-Foulkes estimate = -828.62285988 Ry estimated scf accuracy < 3.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -327.49921611 Ry hartree contribution = 203.40749117 Ry xc contribution = -126.49262632 Ry ewald contribution = -578.03819349 Ry smearing contrib. (-TS) = -0.00031513 Ry convergence has been achieved in 9 iterations Writing output data file BiPd.save init_run : 1.66s CPU 1.77s WALL ( 1 calls) electrons : 32.67s CPU 34.23s WALL ( 1 calls) Called by init_run: wfcinit : 0.87s CPU 0.90s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 26.67s CPU 27.18s WALL ( 9 calls) sum_band : 4.89s CPU 5.41s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.06s CPU 0.07s WALL ( 10 calls) newd : 1.08s CPU 1.62s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.07s WALL ( 399 calls) cegterg : 25.58s CPU 26.10s WALL ( 189 calls) Called by sum_band: sum_band:bec : 0.91s CPU 0.85s WALL ( 189 calls) addusdens : 0.61s CPU 1.06s WALL ( 9 calls) Called by *egterg: h_psi : 15.84s CPU 16.22s WALL ( 715 calls) s_psi : 1.16s CPU 1.25s WALL ( 715 calls) g_psi : 0.03s CPU 0.04s WALL ( 505 calls) cdiaghg : 6.68s CPU 6.56s WALL ( 694 calls) cegterg:over : 1.03s CPU 0.99s WALL ( 505 calls) cegterg:upda : 0.66s CPU 0.70s WALL ( 505 calls) cegterg:last : 0.22s CPU 0.31s WALL ( 189 calls) cdiaghg:chol : 0.39s CPU 0.38s WALL ( 694 calls) cdiaghg:inve : 0.20s CPU 0.25s WALL ( 694 calls) cdiaghg:para : 0.47s CPU 0.46s WALL ( 1388 calls) Called by h_psi: h_psi:vloc : 13.32s CPU 13.81s WALL ( 715 calls) h_psi:vnl : 2.46s CPU 2.34s WALL ( 715 calls) add_vuspsi : 1.17s CPU 1.21s WALL ( 715 calls) General routines calbec : 1.66s CPU 1.52s WALL ( 904 calls) fft : 0.18s CPU 0.17s WALL ( 294 calls) ffts : 0.01s CPU 0.01s WALL ( 76 calls) fftw : 14.41s CPU 14.96s WALL ( 186388 calls) interpolate : 0.05s CPU 0.05s WALL ( 76 calls) Parallel routines fft_scatter : 5.64s CPU 5.76s WALL ( 186758 calls) PWSCF : 37.70s CPU 40.38s WALL This run was terminated on: 14:29:15 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=